[3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate

C23H26O14 — CID 89211982

IUPAC[3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
SMILESCOC1C(COC(=O)c2ccc(O)c(O)c2O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC)C1OC
InChIInChI=1S/C23H26O14/c1-32-18-14(8-35-22(31)10-4-5-11(24)17(29)15(10)27)36-23(20(34-3)19(18)33-2)37-21(30)9-6-12(25)16(28)13(26)7-9/h4-7,14,18-20,23-29H,8H2,1-3H3
InChIKeyATMCIBFXPLGXGE-UHFFFAOYSA-N
MW526.45 g/mol
LogP0.70
Rot. Bonds8

About [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate

[3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate (PubChem CID 89211982) has the molecular formula C23H26O14 and a molecular weight of 526.45 g/mol. Its IUPAC name is [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate.

Molecular Properties

Compound Name[3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
PubChem CID89211982
Molecular FormulaC23H26O14
Molecular Weight526.45 g/mol
Exact Mass526.13
IUPAC Name[3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
SMILESCOC1C(COC(=O)c2ccc(O)c(O)c2O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC)C1OC
InChIInChI=1S/C23H26O14/c1-32-18-14(8-35-22(31)10-4-5-11(24)17(29)15(10)27)36-23(20(34-3)19(18)33-2)37-21(30)9-6-12(25)16(28)13(26)7-9/h4-7,14,18-20,23-29H,8H2,1-3H3
InChIKeyATMCIBFXPLGXGE-UHFFFAOYSA-N
XLogP0.70
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
CID 162827700
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate
CID 158829935
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
CID 175827657
CID 175827657
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 158622616
[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 158531577
[5-[5-[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy]-6-[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 161007406

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
The IUPAC name of [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate (CID 89211982) is [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate.
What is the SMILES notation for [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
The canonical SMILES for [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate is COC1C(COC(=O)c2ccc(O)c(O)c2O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC)C1OC.
What is the InChIKey of [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
The InChIKey is ATMCIBFXPLGXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O14/c1-32-18-14(8-35-22(31)10-4-5-11(24)17(29)15(10)27)36-23(20(34-3)19(18)33-2)37-21(30)9-6-12(25)16(28)13(26)7-9/h4-7,14,18-20,23-29H,8H2,1-3H3.
What are the key properties of [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
[3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate has a molecular weight of 526.45 g/mol, XLogP of 0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate is sourced from PubChem (CID 89211982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).